N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide

C23H28N4O4 — CID 7192437

IUPACN'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)N2CCCC2)cc1
InChIInChI=1S/C23H28N4O4/c1-26(2)18-8-5-16(6-9-18)19(27-11-3-4-12-27)14-24-22(28)23(29)25-17-7-10-20-21(13-17)31-15-30-20/h5-10,13,19H,3-4,11-12,14-15H2,1-2H3,(H,24,28)(H,25,29)/t19-/m0/s1
InChIKeyUBQGQUMIVMMIKP-IBGZPJMESA-N
MW424.50 g/mol
LogP2.37
Rot. Bonds6

About N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide

N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide (PubChem CID 7192437) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
PubChem CID7192437
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)N2CCCC2)cc1
InChIInChI=1S/C23H28N4O4/c1-26(2)18-8-5-16(6-9-18)19(27-11-3-4-12-27)14-24-22(28)23(29)25-17-7-10-20-21(13-17)31-15-30-20/h5-10,13,19H,3-4,11-12,14-15H2,1-2H3,(H,24,28)(H,25,29)/t19-/m0/s1
InChIKeyUBQGQUMIVMMIKP-IBGZPJMESA-N
XLogP2.37
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398241
N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 71803739
N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 7192204
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7496489
N'-(3-acetamidophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398247
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398259
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 18583594
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 7192257
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
CID 18583613
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
CID 7639608
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-ethoxyphenyl)oxamide
CID 18583616
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N'-(3,4-dimethylphenyl)oxamide
CID 7192699

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide (CID 7192437) is N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide is CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)N2CCCC2)cc1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
The InChIKey is UBQGQUMIVMMIKP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N4O4/c1-26(2)18-8-5-16(6-9-18)19(27-11-3-4-12-27)14-24-22(28)23(29)25-17-7-10-20-21(13-17)31-15-30-20/h5-10,13,19H,3-4,11-12,14-15H2,1-2H3,(H,24,28)(H,25,29)/t19-/m0/s1.
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide has a molecular weight of 424.50 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide is sourced from PubChem (CID 7192437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).